nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
K. Khrabrov, I. Shenbin, A. Ryabov, A. Tsypin, A. Telepov, A. Alekseev, A. Grishin, P. Strashnov, P. Zhilyaev, S.I. Nikolenko, A. Kadurin
Physical Chemistry Chemical Physics · pp. 25853–25863 · 2022
@article{khrabrov2022_528,
author = {Khrabrov, Kuzma and Shenbin, Ilya and Ryabov, Alexander and Tsypin, Artem and Telepov, Alexander and Alekseev, Anton and Grishin, Alexander and Strashnov, Pavel and Zhilyaev, Petr and Nikolenko, Sergey I. and Kadurin, Artur},
title = {{nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset}},
year = {2022},
journal = {Physical Chemistry Chemical Physics},
pages = {25853--25863},
doi = {10.1039/D2CP03966D},
url = {https://doi.org/10.1039/D2CP03966D}
}